Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

Abstract

Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study different orbital and magnetic orderings. GGA predicts a metallic ground state whereas LDA+U calculations yield an insulating and ferromagnetic ground state (in a low-spin state) with an alternating orbital ordering along the Co-Co chains, consistent with the available experimental data.

8 pages, 9 figures

References in corpus (3)

• Correlated metals and the LDA+U method
• Evidence for orbital ordering in LaCoO3
• Orbital ordering in frustrated Jahn-Teller systems

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• Spin, charge, and orbital correlations in the one-dimensional t2g-orbital Hubbard model
• Electronic structure, magnetism and spin fluctuations in the superconducting weak ferromagnet Y4Co3
• Effects of Sr doping on the magnetic properties of Sr${}_x$Ba${}_{1-x}$CoO${}_3$